N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 555409
• 分子式: C21H27F2N3O2
• 平均质量: 391.4547864
• 单一同位素质量: 391.20713356
• SMILES: c1(onc(c1)CC)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H27F2N3O2/c1-2-17-11-18(28-25-17)14-26-9-3-4-15(13-26)6-8-21(27)24-12-16-5-7-19(22)20(23)10-16/h5,7,10-11,15H,2-4,6,8-9,12-14H2,1H3,(H,24,27)
• InChIKey: JJUMUIJARPCDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(3-ethylisoxazol-5-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.860544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7435405
• LogD (pH = 7.4): 2.5109682
• Log P: 3.24194
• 摩尔折射率: 104.3839 cm^3
• 极化性: 39.30091 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.99
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8